3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one

C20H20FN3O2S — CID 19437814

IUPAC3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(F)cc1)N1CCN(CCn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C20H20FN3O2S/c21-16-7-5-15(6-8-16)19(25)23-12-9-22(10-13-23)11-14-24-17-3-1-2-4-18(17)27-20(24)26/h1-8H,9-14H2
InChIKeyFGMQEDDGIPKNIH-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.66
Rot. Bonds4

About 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one

3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one (PubChem CID 19437814) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one
PubChem CID19437814
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(F)cc1)N1CCN(CCn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C20H20FN3O2S/c21-16-7-5-15(6-8-16)19(25)23-12-9-22(10-13-23)11-14-24-17-3-1-2-4-18(17)27-20(24)26/h1-8H,9-14H2
InChIKeyFGMQEDDGIPKNIH-UHFFFAOYSA-N
XLogP2.66
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2(3H)-Benzothiazolone, 6-(1-oxopropyl)-3-[3-(1-piperidinyl)propyl]-
CID 10382125
(R,Z)-N-((1-ethylpyrrolidin-2-yl)methyl)-2-(2-fluorobenzylidene)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxamide
CID 53362052
1-(2-Chloroethyl)piperidine, 19
CID 58386773
3-[4-[4-(2-Methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
CID 118713589
(4-Phenylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685850
2-[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1353659
6-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-ethyl}-3-methyl-3H-benzothiazol-2-one
CID 10809238
3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-6-(4-morpholin-4-yl-butyl)-3H-benzothiazol-2-one
CID 15228924
3-(2-Piperidin-1-yl-ethyl)-6-propionyl-3H-benzothiazol-2-one
CID 473073
2-[2-[4-(2-Fluorophenyl)-1-piperazinyl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 644612
1-[2-(Ethylthio)benzoyl]-4-(2-fluorophenyl)piperazine
CID 971995
(4-(2-Fluorophenyl)piperazin-1-yl)(4-(pyrrolidin-1-ylsulfonyl)phenyl)methanone
CID 1297801

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one (CID 19437814) is 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one is O=C(c1ccc(F)cc1)N1CCN(CCn2c(=O)sc3ccccc32)CC1.
What is the InChIKey of 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The InChIKey is FGMQEDDGIPKNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c21-16-7-5-15(6-8-16)19(25)23-12-9-22(10-13-23)11-14-24-17-3-1-2-4-18(17)27-20(24)26/h1-8H,9-14H2.
What are the key properties of 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one?
3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one has a molecular weight of 385.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 19437814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).